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Compound Detail

CHEMBL2424907

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O=C1C(=O)c2cccc3c2C(=C1Cl)OCC3n1cc(-c2ccc(Cl)cc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2424907
Phase Preclinical
Structure Type MOL
InChI Key BZSWBXOSPIHLJJ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

412.2
MW (Da)
3.89
ALogP
6
HBA
0
HBD
74.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H11Cl2N3O3
MW 412.23
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.37

Activity Summary

IC50 4 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.91 4.91 12200.0 1
K562
CHEMBL385
 IC50 4.69 4.69 20570.0 1
HeLa
CHEMBL399
 IC50 4.17 4.17 67380.0 1
A549
CHEMBL392
 IC50 4.11 4.11 77700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 12200.0 nM 4.91 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 23968711
K562 IC50 = 20570.0 nM 4.69 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 23968711
HeLa IC50 = 67380.0 nM 4.17 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 23968711
A549 IC50 = 77700.0 nM 4.11 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 23968711

Literature References

PubMed DOI Target Context # Activities
23968711 10.1016/j.ejmech.2013.07.011 DNA topoisomerase 2-alpha 2
23968711 10.1016/j.ejmech.2013.07.011 HeLa 1
23968711 10.1016/j.ejmech.2013.07.011 K562 1
23968711 10.1016/j.ejmech.2013.07.011 HL-60 1
23968711 10.1016/j.ejmech.2013.07.011 A549 1

Data from ChEMBL 36 via Core Engine